REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1syr_1_G DATA FIRST_RESID 10 DATA SEQUENCE VKIVTSQAEF DSIISQNELV IVDFFAEWCG PCKRIAPFYE ECSKTYTKMV DATA SEQUENCE FIKVDVDEVS EVTEKENITS MPTFKVYKNG SSVDTLLGAN DSALKQLIEK DATA SEQUENCE YA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.122 176.094 0.047 0.000 1.182 10 V CA 0.000 62.310 62.300 0.017 0.000 1.235 10 V CB 0.000 31.853 31.823 0.051 0.000 1.184 11 K N 5.400 125.837 120.400 0.061 0.000 2.451 11 K HA 0.428 4.748 4.320 -0.000 0.000 0.280 11 K C -0.457 176.190 176.600 0.077 0.000 1.020 11 K CA -0.018 56.303 56.287 0.057 0.000 1.008 11 K CB 0.483 33.013 32.500 0.050 0.000 0.917 11 K HN 0.690 nan 8.250 nan 0.000 0.478 12 I N 5.150 125.764 120.570 0.074 0.000 2.307 12 I HA 0.082 4.252 4.170 -0.000 0.000 0.289 12 I C -0.328 175.849 176.117 0.100 0.000 1.021 12 I CA -0.811 60.557 61.300 0.114 0.000 1.224 12 I CB 1.524 39.608 38.000 0.139 0.000 1.376 12 I HN 0.277 nan 8.210 nan 0.000 0.470 13 V N 5.724 125.701 119.914 0.106 0.000 2.585 13 V HA 0.008 4.128 4.120 -0.000 0.000 0.296 13 V C 1.338 177.479 176.094 0.079 0.000 1.035 13 V CA 0.607 62.966 62.300 0.098 0.000 1.084 13 V CB 1.071 32.985 31.823 0.151 0.000 0.953 13 V HN 0.936 nan 8.190 nan 0.000 0.483 14 T N -0.557 114.035 114.554 0.063 0.000 3.044 14 T HA 0.267 4.617 4.350 -0.000 0.000 0.260 14 T C 0.398 175.118 174.700 0.033 0.000 1.019 14 T CA 0.345 62.471 62.100 0.042 0.000 0.921 14 T CB 0.162 69.053 68.868 0.038 0.000 1.053 14 T HN 0.779 nan 8.240 nan 0.000 0.533 15 S N -0.070 115.659 115.700 0.048 0.000 2.596 15 S HA 0.410 4.880 4.470 -0.000 0.000 0.270 15 S C 0.594 175.236 174.600 0.070 0.000 1.155 15 S CA -0.595 57.630 58.200 0.042 0.000 0.827 15 S CB 2.049 65.272 63.200 0.038 0.000 1.130 15 S HN 0.161 nan 8.310 nan 0.000 0.467 16 Q N 1.043 120.873 119.800 0.051 0.000 2.123 16 Q HA 0.078 4.418 4.340 -0.000 0.000 0.199 16 Q C 1.979 178.056 176.000 0.128 0.000 0.966 16 Q CA 1.658 57.507 55.803 0.076 0.000 0.845 16 Q CB -0.659 28.096 28.738 0.029 0.000 0.907 16 Q HN 0.918 nan 8.270 nan 0.000 0.439 17 A N 0.870 123.737 122.820 0.080 0.000 1.933 17 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 17 A C 1.977 179.599 177.584 0.063 0.000 1.175 17 A CA 1.567 53.642 52.037 0.063 0.000 0.628 17 A CB -0.632 18.391 19.000 0.039 0.000 0.814 17 A HN 0.639 nan 8.150 nan 0.000 0.444 18 E N -1.414 118.831 120.200 0.074 0.000 2.072 18 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 18 E C 1.760 178.395 176.600 0.059 0.000 0.982 18 E CA 0.935 57.368 56.400 0.055 0.000 0.803 18 E CB -0.220 29.514 29.700 0.057 0.000 0.755 18 E HN 0.582 nan 8.360 nan 0.000 0.453 19 F N 2.359 122.285 119.950 -0.040 0.000 2.065 19 F HA -0.263 4.264 4.527 -0.000 0.000 0.298 19 F C 1.817 177.563 175.800 -0.090 0.000 1.112 19 F CA 2.151 60.109 58.000 -0.069 0.000 1.212 19 F CB -0.192 38.780 39.000 -0.047 0.000 0.975 19 F HN 0.032 nan 8.300 nan 0.000 0.476 20 D N -0.664 119.783 120.400 0.078 0.000 2.117 20 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 20 D C 2.501 178.734 176.300 -0.111 0.000 0.987 20 D CA 1.484 55.471 54.000 -0.021 0.000 0.829 20 D CB -0.682 40.157 40.800 0.063 0.000 0.961 20 D HN 0.279 nan 8.370 nan 0.000 0.460 21 S N -0.369 115.288 115.700 -0.073 0.000 2.355 21 S HA -0.063 4.407 4.470 -0.000 0.000 0.222 21 S C 2.091 176.623 174.600 -0.113 0.000 1.031 21 S CA 0.471 58.630 58.200 -0.070 0.000 0.993 21 S CB -0.175 63.004 63.200 -0.034 0.000 0.859 21 S HN 0.141 nan 8.310 nan 0.000 0.453 22 I N 0.626 121.100 120.570 -0.160 0.000 2.179 22 I HA -0.152 4.018 4.170 -0.000 0.000 0.242 22 I C 2.067 178.039 176.117 -0.241 0.000 1.088 22 I CA 0.939 62.130 61.300 -0.180 0.000 1.357 22 I CB -0.274 37.615 38.000 -0.185 0.000 1.051 22 I HN 0.265 nan 8.210 nan 0.000 0.409 23 I N 0.514 120.842 120.570 -0.403 0.000 2.248 23 I HA -0.332 3.838 4.170 -0.000 0.000 0.248 23 I C 2.615 178.593 176.117 -0.230 0.000 1.107 23 I CA 2.025 63.054 61.300 -0.451 0.000 1.373 23 I CB -0.285 37.247 38.000 -0.781 0.000 1.055 23 I HN 0.318 nan 8.210 nan 0.000 0.418 24 S N -1.594 114.006 115.700 -0.167 0.000 2.486 24 S HA -0.014 4.456 4.470 -0.000 0.000 0.220 24 S C 1.748 176.311 174.600 -0.062 0.000 1.011 24 S CA 0.048 58.196 58.200 -0.087 0.000 0.921 24 S CB -0.111 63.053 63.200 -0.061 0.000 0.785 24 S HN 0.447 nan 8.310 nan 0.000 0.517 25 Q N 1.199 120.957 119.800 -0.071 0.000 2.280 25 Q HA 0.380 4.720 4.340 -0.000 0.000 0.201 25 Q C -0.710 175.264 176.000 -0.044 0.000 0.890 25 Q CA -0.028 55.746 55.803 -0.048 0.000 0.947 25 Q CB 0.412 29.123 28.738 -0.044 0.000 1.081 25 Q HN 0.461 nan 8.270 nan 0.000 0.502 26 N N -0.170 118.496 118.700 -0.056 0.000 2.295 26 N HA 0.045 4.785 4.740 -0.000 0.000 0.293 26 N C -0.150 175.340 175.510 -0.034 0.000 1.040 26 N CA -0.182 52.843 53.050 -0.042 0.000 0.840 26 N CB 1.738 40.195 38.487 -0.050 0.000 1.468 26 N HN 0.068 nan 8.380 nan 0.000 0.478 27 E N 1.243 121.434 120.200 -0.015 0.000 2.085 27 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 27 E C -0.319 176.277 176.600 -0.007 0.000 0.994 27 E CA 1.098 57.495 56.400 -0.004 0.000 0.801 27 E CB 0.321 30.026 29.700 0.008 0.000 0.743 27 E HN 0.333 nan 8.360 nan 0.000 0.453 28 L N 0.766 121.982 121.223 -0.011 0.000 2.406 28 L HA 0.273 4.613 4.340 -0.000 0.000 0.270 28 L C -1.342 175.503 176.870 -0.041 0.000 0.982 28 L CA -0.462 54.363 54.840 -0.025 0.000 0.843 28 L CB 2.132 44.188 42.059 -0.004 0.000 1.225 28 L HN -0.252 nan 8.230 nan 0.000 0.412 29 V N 4.927 124.813 119.914 -0.046 0.000 2.588 29 V HA 0.517 4.637 4.120 -0.000 0.000 0.304 29 V C -0.316 175.760 176.094 -0.031 0.000 1.042 29 V CA -0.678 61.586 62.300 -0.061 0.000 0.877 29 V CB 2.133 33.881 31.823 -0.124 0.000 0.996 29 V HN 0.590 nan 8.190 nan 0.000 0.425 30 I N 4.662 125.147 120.570 -0.142 0.000 2.412 30 I HA 0.780 4.950 4.170 -0.000 0.000 0.296 30 I C -0.830 175.332 176.117 0.073 0.000 0.987 30 I CA -0.597 60.650 61.300 -0.089 0.000 1.180 30 I CB 1.771 39.546 38.000 -0.375 0.000 1.340 30 I HN 0.539 nan 8.210 nan 0.000 0.455 31 V N 6.585 126.625 119.914 0.210 0.000 2.656 31 V HA 0.524 4.644 4.120 -0.000 0.000 0.307 31 V C -1.460 174.649 176.094 0.024 0.000 1.051 31 V CA -0.404 61.967 62.300 0.117 0.000 0.893 31 V CB 1.953 33.778 31.823 0.003 0.000 0.999 31 V HN 0.822 nan 8.190 nan 0.000 0.426 32 D N 5.485 125.769 120.400 -0.194 0.000 2.392 32 D HA 0.352 4.992 4.640 -0.000 0.000 0.228 32 D C -0.949 175.093 176.300 -0.431 0.000 1.074 32 D CA -0.190 53.471 54.000 -0.565 0.000 0.838 32 D CB 0.689 40.935 40.800 -0.923 0.000 1.067 32 D HN 0.374 nan 8.370 nan 0.000 0.511 33 F N 5.214 124.995 119.950 -0.281 0.000 2.404 33 F HA 0.299 4.826 4.527 -0.000 0.000 0.359 33 F C 0.103 175.802 175.800 -0.169 0.000 1.134 33 F CA -0.713 57.198 58.000 -0.149 0.000 1.160 33 F CB 0.111 39.026 39.000 -0.142 0.000 1.186 33 F HN 0.235 nan 8.300 nan 0.000 0.526 34 F N 1.753 121.581 119.950 -0.203 0.000 2.639 34 F HA 0.984 5.511 4.527 -0.000 0.000 0.339 34 F C -1.036 174.569 175.800 -0.325 0.000 1.071 34 F CA -1.669 56.164 58.000 -0.279 0.000 0.994 34 F CB 1.295 40.133 39.000 -0.270 0.000 1.341 34 F HN 0.393 nan 8.300 nan 0.000 0.498 35 A N 0.881 123.360 122.820 -0.568 0.000 2.594 35 A HA 0.526 4.846 4.320 -0.000 0.000 0.295 35 A C 0.030 177.279 177.584 -0.559 0.000 1.071 35 A CA -0.647 50.862 52.037 -0.880 0.000 0.685 35 A CB 1.294 19.394 19.000 -1.500 0.000 1.285 35 A HN 0.757 nan 8.150 nan 0.000 0.405 36 E N 1.117 121.109 120.200 -0.347 0.000 2.338 36 E HA -0.104 4.246 4.350 -0.000 0.000 0.197 36 E C 1.097 177.669 176.600 -0.046 0.000 1.007 36 E CA 1.272 57.626 56.400 -0.077 0.000 0.849 36 E CB -0.014 29.708 29.700 0.036 0.000 0.774 36 E HN 0.878 nan 8.360 nan 0.000 0.506 37 W N -0.008 121.305 121.300 0.022 0.000 3.256 37 W HA 0.231 4.891 4.660 -0.000 0.000 0.269 37 W C 0.421 176.955 176.519 0.025 0.000 1.310 37 W CA -0.617 56.738 57.345 0.017 0.000 1.673 37 W CB -0.694 28.765 29.460 -0.003 0.000 1.115 37 W HN -0.068 nan 8.180 nan 0.000 0.686 38 C N 2.631 121.805 119.300 -0.210 0.000 2.293 38 C HA 0.679 5.139 4.460 -0.000 0.000 0.323 38 C C 1.875 176.838 174.990 -0.045 0.000 1.240 38 C CA 0.284 59.212 59.018 -0.150 0.000 1.497 38 C CB 0.384 27.805 27.740 -0.532 0.000 2.171 38 C HN 0.410 nan 8.230 nan 0.000 0.465 39 G N 5.877 114.702 108.800 0.040 0.000 2.414 39 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.215 39 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.215 39 G C -0.595 174.324 174.900 0.032 0.000 1.188 39 G CA 1.062 46.187 45.100 0.042 0.000 0.783 39 G HN 0.626 nan 8.290 nan 0.000 0.537 40 P HA -0.140 nan 4.420 nan 0.000 0.216 40 P C 1.973 179.299 177.300 0.043 0.000 1.154 40 P CA 1.505 64.632 63.100 0.045 0.000 0.865 40 P CB -0.230 31.501 31.700 0.051 0.000 0.789 41 C N -0.625 118.680 119.300 0.008 0.000 2.398 41 C HA -0.165 4.295 4.460 -0.000 0.000 0.276 41 C C 2.477 177.474 174.990 0.011 0.000 1.222 41 C CA 1.011 60.028 59.018 -0.002 0.000 1.746 41 C CB -1.591 26.124 27.740 -0.042 0.000 2.039 41 C HN 0.290 nan 8.230 nan 0.000 0.470 42 K N 0.193 120.600 120.400 0.011 0.000 2.097 42 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 42 K C 2.384 179.004 176.600 0.033 0.000 1.050 42 K CA 1.059 57.353 56.287 0.013 0.000 0.938 42 K CB -0.181 32.331 32.500 0.020 0.000 0.718 42 K HN 0.465 nan 8.250 nan 0.000 0.442 43 R N 0.376 120.903 120.500 0.046 0.000 2.081 43 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 43 R C 2.243 178.597 176.300 0.089 0.000 1.131 43 R CA 1.193 57.327 56.100 0.057 0.000 0.960 43 R CB -0.194 30.135 30.300 0.049 0.000 0.856 43 R HN 0.212 nan 8.270 nan 0.000 0.436 44 I N 0.420 121.062 120.570 0.120 0.000 3.419 44 I HA -0.035 4.135 4.170 -0.000 0.000 0.286 44 I C 2.001 178.268 176.117 0.249 0.000 1.268 44 I CA 0.213 61.636 61.300 0.205 0.000 1.414 44 I CB 0.079 38.235 38.000 0.261 0.000 1.074 44 I HN 0.089 nan 8.210 nan 0.000 0.457 45 A N 2.177 125.081 122.820 0.139 0.000 1.884 45 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 45 A C -0.100 177.577 177.584 0.156 0.000 1.197 45 A CA 2.128 54.224 52.037 0.099 0.000 0.637 45 A CB -2.137 16.852 19.000 -0.019 0.000 0.827 45 A HN 0.362 nan 8.150 nan 0.000 0.450 46 P HA -0.115 nan 4.420 nan 0.000 0.217 46 P C 1.419 178.814 177.300 0.158 0.000 1.150 46 P CA 0.920 64.089 63.100 0.114 0.000 0.832 46 P CB -0.158 31.602 31.700 0.099 0.000 0.787 47 F N -1.103 118.903 119.950 0.093 0.000 2.234 47 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 47 F C 2.259 178.147 175.800 0.147 0.000 1.087 47 F CA 1.107 59.166 58.000 0.097 0.000 1.340 47 F CB -0.785 38.271 39.000 0.094 0.000 1.031 47 F HN -0.166 nan 8.300 nan 0.000 0.500 48 Y N 0.872 121.192 120.300 0.033 0.000 2.263 48 Y HA -0.115 4.435 4.550 -0.000 0.000 0.292 48 Y C 2.550 178.393 175.900 -0.094 0.000 1.130 48 Y CA 1.980 60.093 58.100 0.022 0.000 1.179 48 Y CB -0.507 38.092 38.460 0.232 0.000 0.998 48 Y HN 0.162 nan 8.280 nan 0.000 0.532 49 E N -0.055 120.143 120.200 -0.002 0.000 2.106 49 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 49 E C 1.849 178.282 176.600 -0.278 0.000 0.984 49 E CA 1.237 57.552 56.400 -0.141 0.000 0.806 49 E CB 0.087 29.758 29.700 -0.048 0.000 0.750 49 E HN 0.419 nan 8.360 nan 0.000 0.458 50 E N 0.084 120.138 120.200 -0.243 0.000 2.077 50 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 50 E C 2.043 178.404 176.600 -0.399 0.000 0.989 50 E CA 0.930 57.167 56.400 -0.272 0.000 0.800 50 E CB -0.408 29.175 29.700 -0.194 0.000 0.746 50 E HN 0.247 nan 8.360 nan 0.000 0.452 51 C N 0.148 119.136 119.300 -0.521 0.000 2.429 51 C HA -0.115 4.345 4.460 -0.000 0.000 0.277 51 C C 2.893 177.477 174.990 -0.677 0.000 1.262 51 C CA 1.331 60.095 59.018 -0.423 0.000 1.733 51 C CB -1.281 26.270 27.740 -0.315 0.000 2.010 51 C HN 0.621 nan 8.230 nan 0.000 0.483 52 S N 0.758 115.643 115.700 -1.358 0.000 2.419 52 S HA -0.203 4.267 4.470 -0.000 0.000 0.235 52 S C 1.649 175.799 174.600 -0.751 0.000 1.019 52 S CA 1.479 58.593 58.200 -1.810 0.000 0.982 52 S CB -0.468 61.839 63.200 -1.490 0.000 0.789 52 S HN 0.702 nan 8.310 nan 0.000 0.490 53 K N 0.738 120.833 120.400 -0.508 0.000 2.062 53 K HA -0.034 4.286 4.320 -0.000 0.000 0.205 53 K C 2.600 179.031 176.600 -0.281 0.000 1.051 53 K CA 1.696 57.793 56.287 -0.317 0.000 0.941 53 K CB -0.361 31.990 32.500 -0.249 0.000 0.719 53 K HN 0.761 nan 8.250 nan 0.000 0.440 54 T N -2.252 112.091 114.554 -0.350 0.000 3.010 54 T HA -0.032 4.318 4.350 -0.000 0.000 0.252 54 T C 0.848 175.307 174.700 -0.401 0.000 1.047 54 T CA 0.189 62.052 62.100 -0.395 0.000 1.140 54 T CB -0.246 68.313 68.868 -0.514 0.000 0.885 54 T HN -0.017 nan 8.240 nan 0.000 0.464 55 Y N 2.785 123.011 120.300 -0.123 0.000 2.724 55 Y HA 0.397 4.947 4.550 -0.000 0.000 0.354 55 Y C 1.999 177.924 175.900 0.042 0.000 1.270 55 Y CA -0.822 57.283 58.100 0.008 0.000 1.902 55 Y CB -0.419 38.123 38.460 0.135 0.000 1.981 55 Y HN 0.169 nan 8.280 nan 0.000 0.428 56 T N 0.204 114.802 114.554 0.073 0.000 3.007 56 T HA -0.161 4.189 4.350 -0.000 0.000 0.270 56 T C 1.546 176.300 174.700 0.089 0.000 1.107 56 T CA 1.122 63.248 62.100 0.042 0.000 1.118 56 T CB -0.077 68.781 68.868 -0.016 0.000 0.889 56 T HN 0.652 nan 8.240 nan 0.000 0.506 57 K N 0.350 120.824 120.400 0.122 0.000 2.551 57 K HA 0.319 4.639 4.320 -0.000 0.000 0.204 57 K C 0.275 176.944 176.600 0.116 0.000 1.033 57 K CA -0.177 56.171 56.287 0.102 0.000 1.187 57 K CB 0.025 32.577 32.500 0.087 0.000 0.900 57 K HN 0.355 nan 8.250 nan 0.000 0.499 58 M N 1.341 121.043 119.600 0.169 0.000 2.378 58 M HA 0.232 4.712 4.480 -0.000 0.000 0.289 58 M C -1.627 174.806 176.300 0.221 0.000 1.136 58 M CA -0.917 54.468 55.300 0.142 0.000 0.917 58 M CB 2.478 35.141 32.600 0.105 0.000 1.669 58 M HN -0.136 nan 8.290 nan 0.000 0.461 59 V N 4.703 124.682 119.914 0.108 0.000 2.432 59 V HA 0.359 4.479 4.120 -0.000 0.000 0.275 59 V C -0.812 175.365 176.094 0.140 0.000 1.043 59 V CA -0.169 62.216 62.300 0.143 0.000 0.925 59 V CB 0.733 32.580 31.823 0.041 0.000 0.985 59 V HN 0.590 nan 8.190 nan 0.000 0.466 60 F N 5.955 125.879 119.950 -0.043 0.000 2.415 60 F HA 0.718 5.245 4.527 -0.000 0.000 0.348 60 F C 0.283 176.115 175.800 0.053 0.000 1.119 60 F CA -0.854 57.129 58.000 -0.029 0.000 1.069 60 F CB 1.302 40.161 39.000 -0.235 0.000 1.124 60 F HN 0.417 nan 8.300 nan 0.000 0.472 61 I N -0.100 120.627 120.570 0.262 0.000 3.042 61 I HA 0.640 4.810 4.170 -0.000 0.000 0.310 61 I C -1.245 174.997 176.117 0.208 0.000 1.117 61 I CA -1.114 60.303 61.300 0.195 0.000 1.003 61 I CB 2.533 40.574 38.000 0.069 0.000 1.228 61 I HN 0.269 nan 8.210 nan 0.000 0.443 62 K N 2.636 123.119 120.400 0.138 0.000 2.270 62 K HA 0.727 5.046 4.320 -0.000 0.000 0.255 62 K C -1.496 175.191 176.600 0.145 0.000 0.936 62 K CA -0.897 55.445 56.287 0.091 0.000 0.809 62 K CB 2.918 35.408 32.500 -0.016 0.000 1.131 62 K HN 0.468 nan 8.250 nan 0.000 0.427 63 V N 2.396 122.343 119.914 0.055 0.000 2.444 63 V HA 0.082 4.202 4.120 -0.000 0.000 0.294 63 V C -0.456 175.514 176.094 -0.207 0.000 1.022 63 V CA -0.884 61.375 62.300 -0.068 0.000 0.850 63 V CB 1.738 33.354 31.823 -0.345 0.000 0.992 63 V HN 0.728 nan 8.190 nan 0.000 0.426 64 D N 3.890 124.042 120.400 -0.414 0.000 2.336 64 D HA 0.083 4.723 4.640 -0.000 0.000 0.249 64 D C 1.286 177.354 176.300 -0.386 0.000 1.213 64 D CA -0.140 53.328 54.000 -0.887 0.000 0.870 64 D CB 2.069 42.395 40.800 -0.791 0.000 1.076 64 D HN 0.462 nan 8.370 nan 0.000 0.483 65 V N 1.911 121.641 119.914 -0.306 0.000 2.453 65 V HA -0.191 3.929 4.120 -0.000 0.000 0.252 65 V C 1.295 177.373 176.094 -0.028 0.000 1.068 65 V CA 1.514 63.774 62.300 -0.066 0.000 1.070 65 V CB -0.179 31.651 31.823 0.011 0.000 0.664 65 V HN 0.441 nan 8.190 nan 0.000 0.461 66 D N -0.329 120.053 120.400 -0.028 0.000 2.216 66 D HA -0.055 4.585 4.640 -0.000 0.000 0.208 66 D C 2.135 178.422 176.300 -0.023 0.000 0.960 66 D CA 1.204 55.218 54.000 0.023 0.000 0.861 66 D CB 0.207 41.075 40.800 0.113 0.000 0.985 66 D HN 0.684 nan 8.370 nan 0.000 0.493 67 E N 0.585 120.744 120.200 -0.068 0.000 2.058 67 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 67 E C 0.552 177.125 176.600 -0.045 0.000 0.997 67 E CA 0.801 57.169 56.400 -0.054 0.000 0.801 67 E CB 0.437 30.094 29.700 -0.071 0.000 0.746 67 E HN -0.038 nan 8.360 nan 0.000 0.450 68 V N 1.315 121.191 119.914 -0.063 0.000 2.622 68 V HA 0.089 4.209 4.120 -0.000 0.000 0.296 68 V C 1.097 177.153 176.094 -0.063 0.000 1.174 68 V CA -0.089 62.175 62.300 -0.061 0.000 1.391 68 V CB 0.524 32.300 31.823 -0.079 0.000 1.553 68 V HN 0.129 nan 8.190 nan 0.000 0.581 69 S N 2.283 117.958 115.700 -0.043 0.000 2.393 69 S HA -0.297 4.173 4.470 -0.000 0.000 0.234 69 S C 1.992 176.562 174.600 -0.050 0.000 1.064 69 S CA 2.789 60.967 58.200 -0.037 0.000 1.088 69 S CB 0.113 63.298 63.200 -0.025 0.000 0.939 69 S HN 0.889 nan 8.310 nan 0.000 0.448 70 E N 0.353 120.523 120.200 -0.050 0.000 2.085 70 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 70 E C 2.046 178.597 176.600 -0.082 0.000 0.994 70 E CA 1.297 57.666 56.400 -0.051 0.000 0.801 70 E CB -0.538 29.141 29.700 -0.035 0.000 0.743 70 E HN 0.362 nan 8.360 nan 0.000 0.453 71 V N 1.469 121.301 119.914 -0.135 0.000 2.307 71 V HA -0.276 3.844 4.120 -0.000 0.000 0.245 71 V C 2.603 178.589 176.094 -0.180 0.000 1.045 71 V CA 2.238 64.389 62.300 -0.248 0.000 1.024 71 V CB -1.145 30.348 31.823 -0.550 0.000 0.651 71 V HN 0.575 nan 8.190 nan 0.000 0.449 72 T N -1.915 112.568 114.554 -0.119 0.000 2.759 72 T HA -0.223 4.127 4.350 -0.000 0.000 0.269 72 T C 1.661 176.277 174.700 -0.140 0.000 1.042 72 T CA 1.551 63.570 62.100 -0.135 0.000 1.140 72 T CB -0.338 68.490 68.868 -0.068 0.000 0.864 72 T HN 0.500 nan 8.240 nan 0.000 0.455 73 E N 1.453 121.597 120.200 -0.093 0.000 2.107 73 E HA -0.016 4.334 4.350 -0.000 0.000 0.191 73 E C 2.250 178.809 176.600 -0.067 0.000 0.982 73 E CA 0.899 57.256 56.400 -0.072 0.000 0.809 73 E CB -0.182 29.488 29.700 -0.050 0.000 0.756 73 E HN 0.586 nan 8.360 nan 0.000 0.459 74 K N 0.537 120.901 120.400 -0.061 0.000 2.211 74 K HA -0.073 4.247 4.320 -0.000 0.000 0.203 74 K C 1.576 178.158 176.600 -0.030 0.000 1.050 74 K CA 0.739 57.007 56.287 -0.031 0.000 0.945 74 K CB 0.235 32.729 32.500 -0.009 0.000 0.732 74 K HN -0.046 nan 8.250 nan 0.000 0.451 75 E N 0.441 120.592 120.200 -0.083 0.000 2.474 75 E HA -0.036 4.314 4.350 -0.000 0.000 0.195 75 E C -0.512 175.981 176.600 -0.178 0.000 1.039 75 E CA -0.029 56.313 56.400 -0.098 0.000 0.881 75 E CB -0.133 29.478 29.700 -0.148 0.000 0.970 75 E HN 0.236 nan 8.360 nan 0.000 0.486 76 N N 1.345 119.957 118.700 -0.148 0.000 2.671 76 N HA -0.168 4.572 4.740 -0.000 0.000 0.261 76 N C -1.034 174.372 175.510 -0.175 0.000 1.053 76 N CA 0.117 53.090 53.050 -0.128 0.000 0.732 76 N CB -0.768 37.670 38.487 -0.080 0.000 0.887 76 N HN 0.030 nan 8.380 nan 0.000 0.546 77 I N 1.782 122.219 120.570 -0.221 0.000 2.301 77 I HA 0.132 4.302 4.170 -0.000 0.000 0.292 77 I C 1.985 178.033 176.117 -0.114 0.000 1.046 77 I CA -0.012 61.144 61.300 -0.240 0.000 1.282 77 I CB 0.197 37.982 38.000 -0.358 0.000 1.409 77 I HN 0.578 nan 8.210 nan 0.000 0.484 78 T N 2.245 116.752 114.554 -0.079 0.000 2.898 78 T HA 0.066 4.416 4.350 -0.000 0.000 0.241 78 T C 0.944 175.645 174.700 0.001 0.000 1.024 78 T CA 0.370 62.450 62.100 -0.032 0.000 1.174 78 T CB 0.050 68.903 68.868 -0.026 0.000 0.873 78 T HN 0.547 nan 8.240 nan 0.000 0.422 79 S N 0.344 116.047 115.700 0.004 0.000 2.747 79 S HA 0.777 5.247 4.470 -0.000 0.000 0.300 79 S C -0.776 173.841 174.600 0.029 0.000 1.121 79 S CA -0.988 57.233 58.200 0.036 0.000 0.995 79 S CB 1.441 64.665 63.200 0.039 0.000 1.113 79 S HN 0.326 nan 8.310 nan 0.000 0.547 80 M N 2.229 121.857 119.600 0.046 0.000 2.213 80 M HA 0.561 5.041 4.480 -0.000 0.000 0.286 80 M C -2.817 173.483 176.300 -0.000 0.000 1.008 80 M CA -1.972 53.329 55.300 0.003 0.000 0.937 80 M CB 2.138 34.751 32.600 0.021 0.000 1.600 80 M HN 0.600 nan 8.290 nan 0.000 0.450 81 P HA 0.566 nan 4.420 nan 0.000 0.280 81 P C -1.126 176.112 177.300 -0.102 0.000 1.272 81 P CA -0.389 62.639 63.100 -0.121 0.000 0.819 81 P CB 1.056 32.616 31.700 -0.232 0.000 1.122 82 T N 0.585 115.040 114.554 -0.166 0.000 2.861 82 T HA 0.556 4.906 4.350 -0.000 0.000 0.287 82 T C -0.841 173.765 174.700 -0.156 0.000 1.003 82 T CA -0.033 62.037 62.100 -0.050 0.000 0.977 82 T CB 0.285 69.139 68.868 -0.023 0.000 0.996 82 T HN 0.106 nan 8.240 nan 0.000 0.448 83 F N 2.423 122.472 119.950 0.165 0.000 2.436 83 F HA 0.568 5.095 4.527 -0.000 0.000 0.340 83 F C 0.742 176.641 175.800 0.165 0.000 1.113 83 F CA -0.884 57.220 58.000 0.173 0.000 1.022 83 F CB 1.420 40.492 39.000 0.119 0.000 1.128 83 F HN 0.072 nan 8.300 nan 0.000 0.466 84 K N 2.266 122.885 120.400 0.365 0.000 2.371 84 K HA 0.678 4.998 4.320 -0.000 0.000 0.251 84 K C -1.449 175.201 176.600 0.084 0.000 0.934 84 K CA -0.965 55.428 56.287 0.177 0.000 0.798 84 K CB 3.050 35.702 32.500 0.253 0.000 1.204 84 K HN 0.495 nan 8.250 nan 0.000 0.427 85 V N 3.292 123.111 119.914 -0.159 0.000 2.628 85 V HA 0.564 4.684 4.120 -0.000 0.000 0.306 85 V C -1.804 174.046 176.094 -0.406 0.000 1.045 85 V CA -0.450 61.719 62.300 -0.218 0.000 0.905 85 V CB 1.033 32.638 31.823 -0.363 0.000 0.997 85 V HN 0.615 nan 8.190 nan 0.000 0.436 86 Y N 4.418 124.604 120.300 -0.190 0.000 2.393 86 Y HA 0.636 5.186 4.550 -0.000 0.000 0.341 86 Y C 0.192 175.985 175.900 -0.178 0.000 0.988 86 Y CA -0.683 57.325 58.100 -0.152 0.000 1.078 86 Y CB 1.915 40.307 38.460 -0.113 0.000 1.203 86 Y HN 0.544 nan 8.280 nan 0.000 0.453 87 K N 3.237 123.625 120.400 -0.021 0.000 2.502 87 K HA 0.268 4.588 4.320 -0.000 0.000 0.254 87 K C -0.590 176.020 176.600 0.018 0.000 0.947 87 K CA -0.395 55.878 56.287 -0.024 0.000 0.834 87 K CB 0.598 33.069 32.500 -0.048 0.000 1.112 87 K HN 0.885 nan 8.250 nan 0.000 0.427 88 N N 2.665 121.375 118.700 0.017 0.000 2.725 88 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 88 N C 0.514 176.039 175.510 0.026 0.000 1.103 88 N CA 1.384 54.444 53.050 0.017 0.000 0.707 88 N CB -1.298 37.200 38.487 0.018 0.000 1.043 88 N HN 1.096 nan 8.380 nan 0.000 0.553 89 G N -2.117 106.706 108.800 0.039 0.000 2.176 89 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.253 89 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.253 89 G C -0.038 174.948 174.900 0.143 0.000 0.979 89 G CA 0.521 45.648 45.100 0.044 0.000 0.641 89 G HN 0.571 nan 8.290 nan 0.000 0.530 90 S N -0.381 115.411 115.700 0.154 0.000 2.503 90 S HA 0.686 5.156 4.470 -0.000 0.000 0.301 90 S C 0.315 174.959 174.600 0.073 0.000 1.087 90 S CA 0.375 58.659 58.200 0.140 0.000 1.042 90 S CB 1.684 64.919 63.200 0.058 0.000 1.043 90 S HN 1.124 nan 8.310 nan 0.000 0.489 91 S N 2.614 118.283 115.700 -0.052 0.000 2.516 91 S HA 0.230 4.700 4.470 -0.000 0.000 0.282 91 S C 0.629 175.076 174.600 -0.256 0.000 1.286 91 S CA -0.503 57.419 58.200 -0.463 0.000 1.066 91 S CB 0.176 63.132 63.200 -0.406 0.000 0.884 91 S HN 0.488 nan 8.310 nan 0.000 0.491 92 V N 3.515 123.251 119.914 -0.298 0.000 3.219 92 V HA 0.374 4.494 4.120 -0.000 0.000 0.240 92 V C 0.439 176.480 176.094 -0.088 0.000 1.222 92 V CA 0.297 62.502 62.300 -0.158 0.000 1.181 92 V CB 0.148 31.863 31.823 -0.180 0.000 0.941 92 V HN 0.820 nan 8.190 nan 0.000 0.471 93 D N -0.649 119.668 120.400 -0.137 0.000 2.753 93 D HA 0.490 5.130 4.640 -0.000 0.000 0.224 93 D C -1.294 174.986 176.300 -0.033 0.000 1.213 93 D CA 0.130 54.123 54.000 -0.011 0.000 0.833 93 D CB 2.818 43.710 40.800 0.154 0.000 1.607 93 D HN 0.119 nan 8.370 nan 0.000 0.463 94 T N 1.770 116.336 114.554 0.021 0.000 2.971 94 T HA 0.562 4.912 4.350 -0.000 0.000 0.304 94 T C -1.728 173.026 174.700 0.090 0.000 1.038 94 T CA -0.641 61.489 62.100 0.049 0.000 1.007 94 T CB 0.810 69.681 68.868 0.004 0.000 1.055 94 T HN 0.272 nan 8.240 nan 0.000 0.451 95 L N 6.092 127.410 121.223 0.158 0.000 2.356 95 L HA 0.768 5.108 4.340 -0.000 0.000 0.277 95 L C -1.532 175.470 176.870 0.219 0.000 0.996 95 L CA -0.595 54.348 54.840 0.171 0.000 0.822 95 L CB 1.307 43.466 42.059 0.167 0.000 1.256 95 L HN 0.691 nan 8.230 nan 0.000 0.413 96 L N 5.432 126.743 121.223 0.147 0.000 2.325 96 L HA 0.925 5.265 4.340 -0.000 0.000 0.279 96 L C 0.752 177.712 176.870 0.149 0.000 1.054 96 L CA -0.160 54.757 54.840 0.129 0.000 0.804 96 L CB 1.203 43.305 42.059 0.072 0.000 1.200 96 L HN 0.947 nan 8.230 nan 0.000 0.436 97 G N 1.791 110.682 108.800 0.152 0.000 2.707 97 G HA2 0.101 4.061 3.960 -0.000 0.000 0.686 97 G HA3 0.101 4.061 3.960 -0.000 0.000 0.686 97 G C -0.618 174.415 174.900 0.221 0.000 1.315 97 G CA -0.358 44.828 45.100 0.143 0.000 0.832 97 G HN 1.004 nan 8.290 nan 0.000 0.573 98 A N 0.812 123.732 122.820 0.167 0.000 3.056 98 A HA 0.645 4.965 4.320 -0.000 0.000 0.328 98 A C 0.320 177.958 177.584 0.089 0.000 1.233 98 A CA -0.132 52.019 52.037 0.189 0.000 0.965 98 A CB -0.038 19.057 19.000 0.159 0.000 1.123 98 A HN 0.830 nan 8.150 nan 0.000 0.502 99 N N 1.286 120.018 118.700 0.054 0.000 2.476 99 N HA 0.108 4.848 4.740 -0.000 0.000 0.257 99 N C -0.461 174.988 175.510 -0.101 0.000 0.970 99 N CA -0.350 52.687 53.050 -0.023 0.000 0.938 99 N CB 1.258 39.739 38.487 -0.011 0.000 1.144 99 N HN 0.354 nan 8.380 nan 0.000 0.500 100 D N 1.405 121.667 120.400 -0.229 0.000 2.126 100 D HA -0.197 4.443 4.640 -0.000 0.000 0.190 100 D C 1.730 177.782 176.300 -0.414 0.000 1.001 100 D CA 1.943 55.591 54.000 -0.585 0.000 0.841 100 D CB 0.103 40.385 40.800 -0.863 0.000 0.949 100 D HN 0.648 nan 8.370 nan 0.000 0.446 101 S N 0.091 115.655 115.700 -0.226 0.000 2.406 101 S HA 0.003 4.473 4.470 -0.000 0.000 0.228 101 S C 2.112 176.697 174.600 -0.026 0.000 1.020 101 S CA 0.935 59.082 58.200 -0.089 0.000 0.965 101 S CB -0.298 62.865 63.200 -0.063 0.000 0.798 101 S HN 0.319 nan 8.310 nan 0.000 0.488 102 A N 1.795 124.593 122.820 -0.037 0.000 1.930 102 A HA 0.133 4.453 4.320 -0.000 0.000 0.217 102 A C 2.149 179.723 177.584 -0.017 0.000 1.175 102 A CA 1.244 53.273 52.037 -0.014 0.000 0.627 102 A CB -0.715 18.283 19.000 -0.005 0.000 0.815 102 A HN 0.436 nan 8.150 nan 0.000 0.443 103 L N 0.045 121.247 121.223 -0.035 0.000 2.056 103 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 103 L C 2.241 179.144 176.870 0.055 0.000 1.078 103 L CA 2.456 57.255 54.840 -0.069 0.000 0.749 103 L CB -0.535 41.470 42.059 -0.090 0.000 0.901 103 L HN 0.404 nan 8.230 nan 0.000 0.433 104 K N -0.896 119.618 120.400 0.190 0.000 2.057 104 K HA -0.237 4.083 4.320 -0.000 0.000 0.207 104 K C 2.164 178.778 176.600 0.023 0.000 1.049 104 K CA 1.825 58.220 56.287 0.181 0.000 0.931 104 K CB -0.137 32.546 32.500 0.305 0.000 0.714 104 K HN 0.515 nan 8.250 nan 0.000 0.440 105 Q N 0.412 120.224 119.800 0.020 0.000 2.061 105 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 105 Q C 2.249 178.228 176.000 -0.035 0.000 0.984 105 Q CA 1.649 57.446 55.803 -0.011 0.000 0.846 105 Q CB -0.136 28.600 28.738 -0.005 0.000 0.902 105 Q HN 0.253 nan 8.270 nan 0.000 0.421 106 L N 0.605 121.818 121.223 -0.017 0.000 1.989 106 L HA -0.211 4.128 4.340 -0.000 0.000 0.211 106 L C 2.029 178.908 176.870 0.014 0.000 1.071 106 L CA 1.683 56.536 54.840 0.022 0.000 0.749 106 L CB -0.370 41.709 42.059 0.033 0.000 0.890 106 L HN 0.231 nan 8.230 nan 0.000 0.431 107 I N -0.678 119.832 120.570 -0.100 0.000 2.179 107 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 107 I C 2.469 178.402 176.117 -0.307 0.000 1.088 107 I CA 1.529 62.684 61.300 -0.240 0.000 1.357 107 I CB -0.359 37.382 38.000 -0.431 0.000 1.051 107 I HN 0.344 nan 8.210 nan 0.000 0.409 108 E N 0.888 120.904 120.200 -0.307 0.000 2.118 108 E HA -0.270 4.080 4.350 -0.000 0.000 0.195 108 E C 2.147 178.668 176.600 -0.132 0.000 0.992 108 E CA 1.121 57.407 56.400 -0.191 0.000 0.804 108 E CB -0.005 29.649 29.700 -0.076 0.000 0.741 108 E HN 0.225 nan 8.360 nan 0.000 0.458 109 K N -0.672 119.625 120.400 -0.173 0.000 2.218 109 K HA -0.193 4.127 4.320 -0.000 0.000 0.205 109 K C 0.714 176.999 176.600 -0.525 0.000 1.046 109 K CA 1.343 57.416 56.287 -0.356 0.000 0.933 109 K CB 0.088 32.314 32.500 -0.456 0.000 0.728 109 K HN 0.276 nan 8.250 nan 0.000 0.454 110 Y N -2.003 118.256 120.300 -0.068 0.000 2.432 110 Y HA 0.360 4.910 4.550 -0.000 0.000 0.252 110 Y C 0.366 176.250 175.900 -0.026 0.000 1.097 110 Y CA -0.175 57.897 58.100 -0.046 0.000 1.250 110 Y CB 1.174 39.601 38.460 -0.055 0.000 1.245 110 Y HN -0.015 nan 8.280 nan 0.000 0.522 111 A N 0.000 122.867 122.820 0.078 0.000 2.254 111 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 111 A CA 0.000 52.108 52.037 0.119 0.000 0.836 111 A CB 0.000 19.100 19.000 0.167 0.000 0.831 111 A HN 0.000 nan 8.150 nan 0.000 0.486